(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-one
PubChem CID: 44423992
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| Compound Synonyms | CHEMBL388791 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GEANNTVLCDDBTE-TXXJSFQBSA-N |
| Fcsp3 | 0.95 |
| Logs | -1.328 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.867 |
| Compound Name | (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5157396 |
| Inchi | InChI=1S/C20H30O2/c1-17-6-5-16(22)19(3,11-21)14(17)4-7-20-9-13-12(8-15(17)20)18(13,2)10-20/h12-15,21H,4-11H2,1-3H3/t12-,13?,14-,15-,17+,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)[C@]([C@H]1CC[C@]34[C@H]2C[C@H]5C(C3)[C@]5(C4)C)(C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Zambesicus (Plant) Rel Props:Source_db:cmaup_ingredients